methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate

C18H21IO6 — CID 53343502

IUPACmethyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate
SMILESCOC(=O)/C(C)=C/CC/C(C)=C/COC(=O)Cc1oc(=O)ccc1I
InChIInChI=1S/C18H21IO6/c1-12(5-4-6-13(2)18(22)23-3)9-10-24-17(21)11-15-14(19)7-8-16(20)25-15/h6-9H,4-5,10-11H2,1-3H3/b12-9+,13-6+
InChIKeyUWAFXTDYFOUPSD-GOPAXJRYSA-N
MW460.26 g/mol
LogP3.18
Rot. Bonds8

About methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate

methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate (PubChem CID 53343502) has the molecular formula C18H21IO6 and a molecular weight of 460.26 g/mol. Its IUPAC name is methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate
PubChem CID53343502
Molecular FormulaC18H21IO6
Molecular Weight460.26 g/mol
Exact Mass460.04
IUPAC Namemethyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate
SMILESCOC(=O)/C(C)=C/CC/C(C)=C/COC(=O)Cc1oc(=O)ccc1I
InChIInChI=1S/C18H21IO6/c1-12(5-4-6-13(2)18(22)23-3)9-10-24-17(21)11-15-14(19)7-8-16(20)25-15/h6-9H,4-5,10-11H2,1-3H3/b12-9+,13-6+
InChIKeyUWAFXTDYFOUPSD-GOPAXJRYSA-N
XLogP3.18
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate (CID 53343502) is methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate is COC(=O)/C(C)=C/CC/C(C)=C/COC(=O)Cc1oc(=O)ccc1I.
What is the InChIKey of methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate?
The InChIKey is UWAFXTDYFOUPSD-GOPAXJRYSA-N. The full InChI is InChI=1S/C18H21IO6/c1-12(5-4-6-13(2)18(22)23-3)9-10-24-17(21)11-15-14(19)7-8-16(20)25-15/h6-9H,4-5,10-11H2,1-3H3/b12-9+,13-6+.
What are the key properties of methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate?
methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate has a molecular weight of 460.26 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-8-[2-(3-iodo-6-oxopyran-2-yl)acetyl]oxy-2,6-dimethylocta-2,6-dienoate is sourced from PubChem (CID 53343502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).